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Compound Detail

CHEMBL5589801

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COc1cc(S(=O)(=O)Nc2ccc3c(ccn3C)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5589801
Phase Preclinical
Structure Type MOL
InChI Key RVHYPHQQHBTGMG-UHFFFAOYSA-N
11
Targets
17
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.00
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O5S
MW 376.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.12

Activity Summary

IC50 17 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.85 8.85 1.4 1
Unchecked
CHEMBL612545
 IC50 8.85 7.935 1.4 4
HeLa
CHEMBL399
 IC50 8.41 8.02 3.9 4
CAKI-1
CHEMBL614067
 IC50 8.4 8.4 4.0 1
MDA-MB-468
CHEMBL614335
 IC50 8.35 8.35 4.5 1
HEK293
CHEMBL614818
 IC50 8.31 8.31 4.9 1
MES-SA
CHEMBL614343
 IC50 8.25 8.25 5.6 1
HT-1080
CHEMBL614580
 IC50 8.25 8.25 5.6 1
TERT-RPE1
CHEMBL615013
 IC50 8.24 8.24 5.7 1
A-375
CHEMBL613859
 IC50 8.19 8.19 6.4 1
BT-474
CHEMBL614529
 IC50 7.34 7.34 46.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.4 nM 8.85 Antiproliferative activity against human Melmet 5 cells assessed as reduction in... 38959729
MCF7 IC50 = 1.4 nM 8.85 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38959729
HeLa IC50 = 3.9 nM 8.41 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
CAKI-1 IC50 = 4.0 nM 8.4 Antiproliferative activity against human CAKI-1 cells assessed as reduction in c... 38959729
MDA-MB-468 IC50 = 4.5 nM 8.35 Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ... 38959729
HEK293 IC50 = 4.9 nM 8.31 Antiproliferative activity against human HEK293 cells assessed as reduction in c... 38959729
HeLa IC50 = 5.3 nM 8.28 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 38959729
HT-1080 IC50 = 5.6 nM 8.25 Antiproliferative activity against human HT-1080 cells assessed as reduction in ... 38959729
MES-SA IC50 = 5.6 nM 8.25 Antiproliferative activity against human MES-SA cells assessed as reduction in c... 38959729
TERT-RPE1 IC50 = 5.7 nM 8.24 Antiproliferative activity against human RPE-1 cells assessed as reduction in ce... 38959729
A-375 IC50 = 6.4 nM 8.19 Antiproliferative activity against human A-375 cells assessed as reduction in ce... 38959729
Unchecked IC50 = 7.1 nM 8.15 Antiproliferative activity against human WM1366 cells assessed as reduction in c... 38959729
HeLa IC50 = 17.9 nM 7.75 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
HeLa IC50 = 22.9 nM 7.64 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38959729
Unchecked IC50 = 29.6 nM 7.53 Antiproliferative activity against human paclitaxel-resistant MDA-MB-468 cells a... 38959729
BT-474 IC50 = 46.1 nM 7.34 Antiproliferative activity against human BT-474 cells assessed as reduction in c... 38959729
Unchecked IC50 = 61.0 nM 7.21 Antiproliferative activity against human Hermes 3C cells assessed as reduction i... 38959729

Literature References

PubMed DOI Target Context # Activities
38959729 10.1016/j.ejmech.2024.116617 MES-SA 11
38959729 10.1016/j.ejmech.2024.116617 Unchecked 6
38959729 10.1016/j.ejmech.2024.116617 HeLa 4
38959729 10.1016/j.ejmech.2024.116617 MCF7 1
38959729 10.1016/j.ejmech.2024.116617 BT-474 1
38959729 10.1016/j.ejmech.2024.116617 MDA-MB-468 1
38959729 10.1016/j.ejmech.2024.116617 HT-1080 1
38959729 10.1016/j.ejmech.2024.116617 A-375 1
38959729 10.1016/j.ejmech.2024.116617 CAKI-1 1
38959729 10.1016/j.ejmech.2024.116617 HEK293 1
38959729 10.1016/j.ejmech.2024.116617 TERT-RPE1 1
38959729 10.1016/j.ejmech.2024.116617 Tubulin 1

Data from ChEMBL 36 via Core Engine